bader-rs (0.1.0)

Multi-Threaded Bader Charge Partitioning. Based on methods presented in Yu Min and Trinkle Dallas R. 2011 J. Che.m Phys. 134 064111 and W Tang et al 2009 J. Phys.: Condens. Matter 21 084204 with adaptions for multi-threading.

Installation

The easiest way to install is via cargo.

$ cargo install bader

To compile from source run the following which will create the ./target/release/bader executable.

$ git clone -b v0.1.0 https://github.com/kerrigoon/bader-rs
$ cd bader-rs
$ cargo build --verbose --release

From here you can either move or link the binary to folder in your path.

$ mv ./target/release/bader ~/bin

For a detailed list of usage options run

$ bader --help

MIT